4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]piperidin-4-ol

• ChemBase编号: 365062
• 分子式: C17H25NO5S
• 平均质量: 355.4491
• 单一同位素质量: 355.14534391
• SMILES: S(=O)(=O)(c1c2c(c(cc1)OC)CCCC2)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)S(=O)(=O)c1ccc(c2c1CCCC2)OC
• InChI: InChI=1S/C17H25NO5S/c1-23-15-6-7-16(14-5-3-2-4-13(14)15)24(21,22)18-10-8-17(20,12-19)9-11-18/h6-7,19-20H,2-5,8-12H2,1H3
• InChIKey: HMRYHSCJKFERQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.804028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.872938
• LogD (pH = 7.4): 0.8729378
• Log P: 0.872938
• 摩尔折射率: 91.8609 cm^3
• 极化性: 36.21932 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.15
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3